[(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate

C18H14ClNO3 — CID 11461591

IUPAC[(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2ccccc2c1O)c1ccnc(Cl)c1
InChIInChI=1S/C18H14ClNO3/c1-11(13-8-9-20-16(19)10-13)23-18(22)15-7-6-12-4-2-3-5-14(12)17(15)21/h2-11,21H,1H3/t11-/m1/s1
InChIKeyPVIHGGMEUMEWGA-LLVKDONJSA-N
MW327.77 g/mol
LogP4.51
Rot. Bonds3

About [(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate

[(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate (PubChem CID 11461591) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate
PubChem CID11461591
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name[(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2ccccc2c1O)c1ccnc(Cl)c1
InChIInChI=1S/C18H14ClNO3/c1-11(13-8-9-20-16(19)10-13)23-18(22)15-7-6-12-4-2-3-5-14(12)17(15)21/h2-11,21H,1H3/t11-/m1/s1
InChIKeyPVIHGGMEUMEWGA-LLVKDONJSA-N
XLogP4.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-4-yl)benzoic acid
CID 11464169
(3R)-8-hydroxy-3,5-dimethyl-7-pyridin-3-yl-3,4-dihydroisochromen-1-one
CID 153525776
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2453399
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 12921022
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 21239772
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 132544693
2-(2-Chloro-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
CID 162676944
3-(2-Chlorophenyl)-6,8-dihydroxy-5-pyridin-4-yl-3,4-dihydroisochromen-1-one
CID 168287362
(3R)-8-hydroxy-3,5-dimethyl-7-pyridin-4-yl-3,4-dihydroisochromen-1-one
CID 153525782
2-Hydroxy-6-(3-pyridinyl)-1-naphthalenecarboxaldehyde
CID 25160989
(2-Acetylnaphthalen-1-yl) pyridine-4-carboxylate
CID 323483
6-(6-Chloro-3-pyridinyl)-2-hydroxy-1-naphthalenecarboxaldehyde
CID 59599716

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate (CID 11461591) is [(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate is C[C@@H](OC(=O)c1ccc2ccccc2c1O)c1ccnc(Cl)c1.
What is the InChIKey of [(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is PVIHGGMEUMEWGA-LLVKDONJSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-11(13-8-9-20-16(19)10-13)23-18(22)15-7-6-12-4-2-3-5-14(12)17(15)21/h2-11,21H,1H3/t11-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate?
[(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 327.77 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 11461591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).